chempirical

Ixabepilone

C27H42N2O5SCAS 219989-84-1506.70 g/mol

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Properties

Molecular formula
C27H42N2O5S
Molar mass
506.70 g/mol
Exact mass
506.2814 Da
logP
4.89Crippen estimate
Polar surface area
115.5 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
2
Stereocentres
S, S, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
219989-84-1
SMILES
C/C(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(O)=N1
InChIKey
FABUFPQFXZVHFB-PVYNADRNSA-N
InChI
InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 17-Oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (1S,3S,7S,10R,11S,12S,16R)-
  • (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
  • BMS 247550
  • Azaepothilone B
  • BMS 247550-1
  • Ixempra

Work with Ixabepilone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Epothilone B152044-54-776 % similar Epothilone A152044-53-661 % similar Epothilone D189453-10-958 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook